sodium;2-bromoethyl acetate;3-(4-fluorophenyl)-1-(2-hydroxyethyl)-4-pyridin-4-ylpyrrole-2-carboxylic acid;methanol;methyl 1-(2-acetyloxyethyl)-3-(4-fluorophenyl)-4-pyridin-4-ylpyrrole-2-carboxylate;hydroxide

C44H46BrF2N4NaO11 — CID 162052285

IUPACsodium;2-bromoethyl acetate;3-(4-fluorophenyl)-1-(2-hydroxyethyl)-4-pyridin-4-ylpyrrole-2-carboxylic acid;methanol;methyl 1-(2-acetyloxyethyl)-3-(4-fluorophenyl)-4-pyridin-4-ylpyrrole-2-carboxylate;hydroxide
SMILESCC(=O)OCCBr.CO.COC(=O)c1c(-c2ccc(F)cc2)c(-c2ccncc2)cn1CCOC(C)=O.O=C(O)c1c(-c2ccc(F)cc2)c(-c2ccncc2)cn1CCO.[Na+].[OH-]
InChIInChI=1S/C21H19FN2O4.C18H15FN2O3.C4H7BrO2.CH4O.Na.H2O/c1-14(25)28-12-11-24-13-18(15-7-9-23-10-8-15)19(20(24)21(26)27-2)16-3-5-17(22)6-4-16;19-14-3-1-13(2-4-14)16-15(12-5-7-20-8-6-12)11-21(9-10-22)17(16)18(23)24;1-4(6)7-3-2-5;1-2;;/h3-10,13H,11-12H2,1-2H3;1-8,11,22H,9-10H2,(H,23,24);2-3H2,1H3;2H,1H3;;1H2/q;;;;+1;/p-1
InChIKeyYYRXKAXSWLWGDG-UHFFFAOYSA-M
MW947.76 g/mol
LogP4.13
Rot. Bonds13

About sodium;2-bromoethyl acetate;3-(4-fluorophenyl)-1-(2-hydroxyethyl)-4-pyridin-4-ylpyrrole-2-carboxylic acid;methanol;methyl 1-(2-acetyloxyethyl)-3-(4-fluorophenyl)-4-pyridin-4-ylpyrrole-2-carboxylate;hydroxide

sodium;2-bromoethyl acetate;3-(4-fluorophenyl)-1-(2-hydroxyethyl)-4-pyridin-4-ylpyrrole-2-carboxylic acid;methanol;methyl 1-(2-acetyloxyethyl)-3-(4-fluorophenyl)-4-pyridin-4-ylpyrrole-2-carboxylate;hydroxide (PubChem CID 162052285) has the molecular formula C44H46BrF2N4NaO11 and a molecular weight of 947.76 g/mol. Its IUPAC name is sodium;2-bromoethyl acetate;3-(4-fluorophenyl)-1-(2-hydroxyethyl)-4-pyridin-4-ylpyrrole-2-carboxylic acid;methanol;methyl 1-(2-acetyloxyethyl)-3-(4-fluorophenyl)-4-pyridin-4-ylpyrrole-2-carboxylate;hydroxide.

Molecular Properties

Compound Namesodium;2-bromoethyl acetate;3-(4-fluorophenyl)-1-(2-hydroxyethyl)-4-pyridin-4-ylpyrrole-2-carboxylic acid;methanol;methyl 1-(2-acetyloxyethyl)-3-(4-fluorophenyl)-4-pyridin-4-ylpyrrole-2-carboxylate;hydroxide
PubChem CID162052285
Molecular FormulaC44H46BrF2N4NaO11
Molecular Weight947.76 g/mol
Exact Mass946.22
IUPAC Namesodium;2-bromoethyl acetate;3-(4-fluorophenyl)-1-(2-hydroxyethyl)-4-pyridin-4-ylpyrrole-2-carboxylic acid;methanol;methyl 1-(2-acetyloxyethyl)-3-(4-fluorophenyl)-4-pyridin-4-ylpyrrole-2-carboxylate;hydroxide
SMILESCC(=O)OCCBr.CO.COC(=O)c1c(-c2ccc(F)cc2)c(-c2ccncc2)cn1CCOC(C)=O.O=C(O)c1c(-c2ccc(F)cc2)c(-c2ccncc2)cn1CCO.[Na+].[OH-]
InChIInChI=1S/C21H19FN2O4.C18H15FN2O3.C4H7BrO2.CH4O.Na.H2O/c1-14(25)28-12-11-24-13-18(15-7-9-23-10-8-15)19(20(24)21(26)27-2)16-3-5-17(22)6-4-16;19-14-3-1-13(2-4-14)16-15(12-5-7-20-8-6-12)11-21(9-10-22)17(16)18(23)24;1-4(6)7-3-2-5;1-2;;/h3-10,13H,11-12H2,1-2H3;1-8,11,22H,9-10H2,(H,23,24);2-3H2,1H3;2H,1H3;;1H2/q;;;;+1;/p-1
InChIKeyYYRXKAXSWLWGDG-UHFFFAOYSA-M
XLogP4.13
TPSA222.30 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500947.76
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze sodium;2-bromoethyl acetate;3-(4-fluorophenyl)-1-(2-hydroxyethyl)-4-pyridin-4-ylpyrrole-2-carboxylic acid;methanol;methyl 1-(2-acetyloxyethyl)-3-(4-fluorophenyl)-4-pyridin-4-ylpyrrole-2-carboxylate;hydroxide with MolForge

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Related Compounds

6-(9-Butylpyrido[3,4-b]indole-3-carbonyl)oxyhexyl 9-butylpyrido[3,4-b]indole-3-carboxylate
CID 72187761
9-(9-Butylpyrido[3,4-b]indole-3-carbonyl)oxynonyl 9-butylpyrido[3,4-b]indole-3-carboxylate
CID 72187800
8-(9-Butylpyrido[3,4-b]indole-3-carbonyl)oxyoctyl 9-butylpyrido[3,4-b]indole-3-carboxylate
CID 72187801
10-(9-Butylpyrido[3,4-b]indole-3-carbonyl)oxydecyl 9-butylpyrido[3,4-b]indole-3-carboxylate
CID 72187802
8-(4-Fluorophenyl)-3,4-dihydro-7-(4-pyridinyl)-1H-pyrrolo[2,1-c][1,4]oxazin-1-one
CID 59988369
3-(4-fluorophenyl)-2-(methoxycarbonyl)-4-(4-pyridinyl)-1H-pyrrole-1-propanoic acid methyl ester
CID 59988401
Methyl 4-(4-fluorophenyl)-1-methyl-3-pyridin-4-ylpyrrole-2-carboxylate
CID 59988422
4-[4-(4-Fluorophenyl)-5-(methoxycarbonyl)-1-methyl-3-(4-pyridinyl)-1H-pyrrol-2-yl]-3,6-dihydro-1(2H)-pyridinecarboxylic acid phenylmethyl ester
CID 59988425
Methyl 3-(4-fluorophenyl)-1-(2-hydroxyethyl)-4-pyridin-4-ylpyrrole-2-carboxylate
CID 59988429
3-(4-Fluorophenyl)-1-(2-hydroxyethyl)-4-(4-pyridinyl)-1H-pyrrole-2-carboxylic acid
CID 59988430
Methyl 1-(2-acetyloxyethyl)-3-(4-fluorophenyl)-4-pyridin-4-ylpyrrole-2-carboxylate
CID 59988433
Methyl 4-(4-fluorophenyl)-1-methyl-5-(4-morpholin-4-ylbut-1-ynyl)-3-pyridin-4-ylpyrrole-2-carboxylate
CID 59988440

Frequently Asked Questions

What is the IUPAC name of sodium;2-bromoethyl acetate;3-(4-fluorophenyl)-1-(2-hydroxyethyl)-4-pyridin-4-ylpyrrole-2-carboxylic acid;methanol;methyl 1-(2-acetyloxyethyl)-3-(4-fluorophenyl)-4-pyridin-4-ylpyrrole-2-carboxylate;hydroxide?
The IUPAC name of sodium;2-bromoethyl acetate;3-(4-fluorophenyl)-1-(2-hydroxyethyl)-4-pyridin-4-ylpyrrole-2-carboxylic acid;methanol;methyl 1-(2-acetyloxyethyl)-3-(4-fluorophenyl)-4-pyridin-4-ylpyrrole-2-carboxylate;hydroxide (CID 162052285) is sodium;2-bromoethyl acetate;3-(4-fluorophenyl)-1-(2-hydroxyethyl)-4-pyridin-4-ylpyrrole-2-carboxylic acid;methanol;methyl 1-(2-acetyloxyethyl)-3-(4-fluorophenyl)-4-pyridin-4-ylpyrrole-2-carboxylate;hydroxide.
What is the SMILES notation for sodium;2-bromoethyl acetate;3-(4-fluorophenyl)-1-(2-hydroxyethyl)-4-pyridin-4-ylpyrrole-2-carboxylic acid;methanol;methyl 1-(2-acetyloxyethyl)-3-(4-fluorophenyl)-4-pyridin-4-ylpyrrole-2-carboxylate;hydroxide?
The canonical SMILES for sodium;2-bromoethyl acetate;3-(4-fluorophenyl)-1-(2-hydroxyethyl)-4-pyridin-4-ylpyrrole-2-carboxylic acid;methanol;methyl 1-(2-acetyloxyethyl)-3-(4-fluorophenyl)-4-pyridin-4-ylpyrrole-2-carboxylate;hydroxide is CC(=O)OCCBr.CO.COC(=O)c1c(-c2ccc(F)cc2)c(-c2ccncc2)cn1CCOC(C)=O.O=C(O)c1c(-c2ccc(F)cc2)c(-c2ccncc2)cn1CCO.[Na+].[OH-].
What is the InChIKey of sodium;2-bromoethyl acetate;3-(4-fluorophenyl)-1-(2-hydroxyethyl)-4-pyridin-4-ylpyrrole-2-carboxylic acid;methanol;methyl 1-(2-acetyloxyethyl)-3-(4-fluorophenyl)-4-pyridin-4-ylpyrrole-2-carboxylate;hydroxide?
The InChIKey is YYRXKAXSWLWGDG-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H19FN2O4.C18H15FN2O3.C4H7BrO2.CH4O.Na.H2O/c1-14(25)28-12-11-24-13-18(15-7-9-23-10-8-15)19(20(24)21(26)27-2)16-3-5-17(22)6-4-16;19-14-3-1-13(2-4-14)16-15(12-5-7-20-8-6-12)11-21(9-10-22)17(16)18(23)24;1-4(6)7-3-2-5;1-2;;/h3-10,13H,11-12H2,1-2H3;1-8,11,22H,9-10H2,(H,23,24);2-3H2,1H3;2H,1H3;;1H2/q;;;;+1;/p-1.
What are the key properties of sodium;2-bromoethyl acetate;3-(4-fluorophenyl)-1-(2-hydroxyethyl)-4-pyridin-4-ylpyrrole-2-carboxylic acid;methanol;methyl 1-(2-acetyloxyethyl)-3-(4-fluorophenyl)-4-pyridin-4-ylpyrrole-2-carboxylate;hydroxide?
sodium;2-bromoethyl acetate;3-(4-fluorophenyl)-1-(2-hydroxyethyl)-4-pyridin-4-ylpyrrole-2-carboxylic acid;methanol;methyl 1-(2-acetyloxyethyl)-3-(4-fluorophenyl)-4-pyridin-4-ylpyrrole-2-carboxylate;hydroxide has a molecular weight of 947.76 g/mol, XLogP of 4.13, 13 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-bromoethyl acetate;3-(4-fluorophenyl)-1-(2-hydroxyethyl)-4-pyridin-4-ylpyrrole-2-carboxylic acid;methanol;methyl 1-(2-acetyloxyethyl)-3-(4-fluorophenyl)-4-pyridin-4-ylpyrrole-2-carboxylate;hydroxide is sourced from PubChem (CID 162052285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).